N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C15H12N4O5S — CID 7959076

IUPACN-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1csc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1
InChIInChI=1S/C15H12N4O5S/c1-8-7-25-15(16-8)17-11(20)5-6-18-13(21)9-3-2-4-10(19(23)24)12(9)14(18)22/h2-4,7H,5-6H2,1H3,(H,16,17,20)
InChIKeyLRRYLFFINPMNRD-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.98
Rot. Bonds5

About N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 7959076) has the molecular formula C15H12N4O5S and a molecular weight of 360.35 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID7959076
Molecular FormulaC15H12N4O5S
Molecular Weight360.35 g/mol
Exact Mass360.05
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1csc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1
InChIInChI=1S/C15H12N4O5S/c1-8-7-25-15(16-8)17-11(20)5-6-18-13(21)9-3-2-4-10(19(23)24)12(9)14(18)22/h2-4,7H,5-6H2,1H3,(H,16,17,20)
InChIKeyLRRYLFFINPMNRD-UHFFFAOYSA-N
XLogP1.98
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]propanamide
CID 19228391
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
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3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
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N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55677481
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 108738222
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108737328
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
N-[6-(3-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 108728877

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 7959076) is N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1csc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is LRRYLFFINPMNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O5S/c1-8-7-25-15(16-8)17-11(20)5-6-18-13(21)9-3-2-4-10(19(23)24)12(9)14(18)22/h2-4,7H,5-6H2,1H3,(H,16,17,20).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 360.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 7959076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).